Mrv0541 04191212152D          

 30 33  0  0  1  0            999 V2000
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    5.7755   -6.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868   -6.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1981   -6.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1981   -5.7759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4868   -5.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9092   -6.9891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5786   -6.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5786   -5.7759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9092   -5.3575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2898   -5.3575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.5786   -4.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9092   -4.5626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9092   -7.8258    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9092   -6.1942    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    8.5786   -4.9810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5129   -4.9601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB00838

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H28ClFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-21(15,3)22(14,23)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22+/m1/s1

> <INCHI_KEY>
YMTMADLUXIRMGX-RFPWEZLHSA-N

> <FORMULA>
C22H28ClFO4

> <MOLECULAR_WEIGHT>
410.907

> <EXACT_MASS>
410.166015296

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.70658097214386e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
41.80026698091018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,3aS,3bS,5S,9aS,9bR,10S,11aS)-9b-chloro-5-fluoro-10-hydroxy-1-(2-hydroxyacetyl)-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.474821861666665

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.117387262021193

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.54468060186539

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2955026394551576

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
105.73639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00838

> <SECONDARY_ACCESSION_NUMBERS>
APRD00877

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Clocortolone

> <SYNONYMS>
9-chloro-6alpha-Fluoro-11beta,21-dihydroxy-16alpha-methyl-1,4-pregnadien-3,20-dione; 9-chloro-6alpha-Fluoro-16alpha-methyl-1,4-pregnadiene-11beta,21-diol-3,20-dione; Clocortolon; Clocortolona; Clocortolone; Clocortolonum

> <PRODUCTS>
Clocortolone Pivalate; Clocortolone Pivalate Cream; Cloderm

> <SALTS>
Clocortolone pivalate

$$$$